6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C14H17N3O3 — CID 119631026

IUPAC6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESNCC1CCCN1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H17N3O3/c15-7-10-2-1-5-17(10)14(19)9-3-4-12-11(6-9)16-13(18)8-20-12/h3-4,6,10H,1-2,5,7-8,15H2,(H,16,18)
InChIKeyKBZZSBLZWDUVJB-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.58
Rot. Bonds2

About 6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 119631026) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID119631026
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESNCC1CCCN1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H17N3O3/c15-7-10-2-1-5-17(10)14(19)9-3-4-12-11(6-9)16-13(18)8-20-12/h3-4,6,10H,1-2,5,7-8,15H2,(H,16,18)
InChIKeyKBZZSBLZWDUVJB-UHFFFAOYSA-N
XLogP0.58
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95330074
6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95287572
6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 154751685
6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 94485229
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
6-[(2S)-2-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 124852211
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53362046
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 94480381
[2-(aminomethyl)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
CID 119468657
6-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806276

Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 119631026) is 6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is NCC1CCCN1C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KBZZSBLZWDUVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-7-10-2-1-5-17(10)14(19)9-3-4-12-11(6-9)16-13(18)8-20-12/h3-4,6,10H,1-2,5,7-8,15H2,(H,16,18).
What are the key properties of 6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 275.31 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 119631026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).